diethyl 2-[(2-cyanoacetyl)amino]-5-methylfuran-3,4-dicarboxylate

C14H16N2O6 — CID 108762117

IUPACdiethyl 2-[(2-cyanoacetyl)amino]-5-methylfuran-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CC#N)c1C(=O)OCC
InChIInChI=1S/C14H16N2O6/c1-4-20-13(18)10-8(3)22-12(16-9(17)6-7-15)11(10)14(19)21-5-2/h4-6H2,1-3H3,(H,16,17)
InChIKeyMWUQWVOONIYIIH-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.79
Rot. Bonds6

About diethyl 2-[(2-cyanoacetyl)amino]-5-methylfuran-3,4-dicarboxylate

diethyl 2-[(2-cyanoacetyl)amino]-5-methylfuran-3,4-dicarboxylate (PubChem CID 108762117) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is diethyl 2-[(2-cyanoacetyl)amino]-5-methylfuran-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[(2-cyanoacetyl)amino]-5-methylfuran-3,4-dicarboxylate
PubChem CID108762117
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Namediethyl 2-[(2-cyanoacetyl)amino]-5-methylfuran-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CC#N)c1C(=O)OCC
InChIInChI=1S/C14H16N2O6/c1-4-20-13(18)10-8(3)22-12(16-9(17)6-7-15)11(10)14(19)21-5-2/h4-6H2,1-3H3,(H,16,17)
InChIKeyMWUQWVOONIYIIH-UHFFFAOYSA-N
XLogP1.79
TPSA118.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-acetyl-2-[(2-cyanoacetyl)amino]-5-methylfuran-3-carboxylate
CID 108763526
diethyl 2-acetamido-5-methylfuran-3,4-dicarboxylate
CID 108739453
diethyl 2-methyl-5-[(2,2,2-trichloroacetyl)amino]furan-3,4-dicarboxylate
CID 108739417
diethyl 2-(3,3-diphenylpropanoylamino)-5-methylfuran-3,4-dicarboxylate
CID 108739525
diethyl 2-methyl-5-(prop-2-enoxycarbonylamino)furan-3,4-dicarboxylate
CID 108739449
diethyl 2-methyl-5-(4-phenoxybutanoylamino)furan-3,4-dicarboxylate
CID 108762203
diethyl 5-[(2-cyanoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5070990
diethyl 2-methyl-5-[(3-methylbenzoyl)amino]furan-3,4-dicarboxylate
CID 108739398
diethyl 2-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]furan-3,4-dicarboxylate
CID 4847449
ethyl 4-acetyl-2-[(2-benzamidoacetyl)amino]-5-methylfuran-3-carboxylate
CID 108763529
diethyl 2-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]furan-3,4-dicarboxylate
CID 108762104
diethyl 2-(cyclohexylcarbamoylamino)-5-methylfuran-3,4-dicarboxylate
CID 108782631

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-cyanoacetyl)amino]-5-methylfuran-3,4-dicarboxylate?
The IUPAC name of diethyl 2-[(2-cyanoacetyl)amino]-5-methylfuran-3,4-dicarboxylate (CID 108762117) is diethyl 2-[(2-cyanoacetyl)amino]-5-methylfuran-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-[(2-cyanoacetyl)amino]-5-methylfuran-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-[(2-cyanoacetyl)amino]-5-methylfuran-3,4-dicarboxylate is CCOC(=O)c1c(C)oc(NC(=O)CC#N)c1C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-cyanoacetyl)amino]-5-methylfuran-3,4-dicarboxylate?
The InChIKey is MWUQWVOONIYIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-4-20-13(18)10-8(3)22-12(16-9(17)6-7-15)11(10)14(19)21-5-2/h4-6H2,1-3H3,(H,16,17).
What are the key properties of diethyl 2-[(2-cyanoacetyl)amino]-5-methylfuran-3,4-dicarboxylate?
diethyl 2-[(2-cyanoacetyl)amino]-5-methylfuran-3,4-dicarboxylate has a molecular weight of 308.29 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-cyanoacetyl)amino]-5-methylfuran-3,4-dicarboxylate is sourced from PubChem (CID 108762117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).